N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide

C26H30ClF3N6O2 — CID 11635341

IUPACN-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)C3CCCCC3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H30ClF3N6O2/c1-15-13-35(23-19(27)9-16(14-37)12-31-23)7-8-36(15)25-33-21-11-18(26(28,29)30)10-20(22(21)34-25)32-24(38)17-5-3-2-4-6-17/h9-12,15,17,37H,2-8,13-14H2,1H3,(H,32,38)(H,33,34)/t15-/m1/s1
InChIKeyHFOWLUKSAYYFJW-OAHLLOKOSA-N
MW551.01 g/mol
LogP5.36
Rot. Bonds5

About N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide

N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide (PubChem CID 11635341) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide
PubChem CID11635341
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC NameN-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)C3CCCCC3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H30ClF3N6O2/c1-15-13-35(23-19(27)9-16(14-37)12-31-23)7-8-36(15)25-33-21-11-18(26(28,29)30)10-20(22(21)34-25)32-24(38)17-5-3-2-4-6-17/h9-12,15,17,37H,2-8,13-14H2,1H3,(H,32,38)(H,33,34)/t15-/m1/s1
InChIKeyHFOWLUKSAYYFJW-OAHLLOKOSA-N
XLogP5.36
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide (CID 11635341) is N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)C3CCCCC3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide?
The InChIKey is HFOWLUKSAYYFJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-15-13-35(23-19(27)9-16(14-37)12-31-23)7-8-36(15)25-33-21-11-18(26(28,29)30)10-20(22(21)34-25)32-24(38)17-5-3-2-4-6-17/h9-12,15,17,37H,2-8,13-14H2,1H3,(H,32,38)(H,33,34)/t15-/m1/s1.
What are the key properties of N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide?
N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide has a molecular weight of 551.01 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 11635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).